代码移动位置

scripts/calculate_qed_values.py

@@ -14,11 +14,6 @@ from rdkit.Chem.Descriptors import MolWt
 from pathlib import Path
 import logging
 import json
-import sys
-import os
-
-# Add the parent directory to the path to import modules
-sys.path.append(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))
 
 # Setup logging
 logging.basicConfig(level=logging.INFO)
@@ -133,7 +128,7 @@ def calculate_qed_for_poses_all(base_dir, dataset_name):
                         'filename': sdf_file.name,
                         'qed': qed_value,
                         'molecular_weight': mol_weight,
-                        'vina_scores': str(vina_scores)  # 添加Vina得分列表
+                        'vina_scores': vina_scores  # 添加Vina得分列表
                     })
             except Exception as e:
                 logger.warning(f"Failed to calculate QED for {sdf_file}: {e}")
@@ -222,7 +217,7 @@ def main():
     Main function to calculate QED values for all molecules
     """
     # Define base directories
-    result_dir = Path("../result")
+    result_dir = Path("result")
     
     # Process both datasets (fgbar and trpe) separately
     datasets = ["fgbar", "trpe"]